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Geometry for C5H9N (Propanenitrile, 2,2-dimethyl-) 1A1 C3V

1910171554
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3 INChIKey=JAMNHZBIQDNHMM-UHFFFAOYSA-N

HF/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2824   -0.2824 0.0000 0.0000
C2 0.0000 0.0000 1.2026   1.2026 0.0000 0.0000
C3 0.0000 1.4589 -0.7683   -0.7683 0.8794 1.1641
C4 1.2635 -0.7295 -0.7683   -0.7683 0.5685 -1.3436
C5 -1.2635 -0.7295 -0.7683   -0.7683 -1.4478 0.1795
N6 0.0000 0.0000 2.3383   2.3383 0.0000 0.0000
H7 0.0000 1.4794 -1.8533   -1.8533 0.8917 1.1805
H8 1.2812 -0.7397 -1.8533   -1.8533 0.5764 -1.3625
H9 -1.2812 -0.7397 -1.8533   -1.8533 -1.4682 0.1820
H10 -0.8786 1.9879 -0.4167   -0.4167 0.4972 2.1157
H11 0.8786 1.9879 -0.4167   -0.4167 1.8993 1.0566
H12 2.1608 -0.2331 -0.4167   -0.4167 1.5837 -1.4884
H13 1.2823 -1.7548 -0.4167   -0.4167 -0.0346 -2.1731
H14 -1.2823 -1.7548 -0.4167   -0.4167 -2.0809 -0.6273
H15 -2.1608 -0.2331 -0.4167   -0.4167 -1.8647 1.1165
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4850 1.5377 1.5377 1.5377 2.6207 2.1578 2.1578 2.1578 2.1775 2.1775 2.1775 2.1775 2.1775 2.1775
C2 1.4850 2.4521 2.4521 2.4521 1.1357 3.3951 3.3951 3.3951 2.7103 2.7103 2.7103 2.7103 2.7103 2.7103
C3 1.5377 2.4521 2.5269 2.5269 3.4321 1.0852 2.7664 2.7664 1.0841 1.0841 2.7669 3.4779 3.4779 2.7669
C4 1.5377 2.4521 2.5269 2.5269 3.4321 2.7664 1.0852 2.7664 3.4779 2.7669 1.0841 1.0841 2.7669 3.4779
C5 1.5377 2.4521 2.5269 2.5269 3.4321 2.7664 2.7664 1.0852 2.7669 3.4779 3.4779 2.7669 1.0841 1.0841
N6 2.6207 1.1357 3.4321 3.4321 3.4321 4.4450 4.4450 4.4450 3.5091 3.5091 3.5091 3.5091 3.5091 3.5091
H7 2.1578 3.3951 1.0852 2.7664 2.7664 4.4450 2.5625 2.5625 1.7590 1.7590 3.1089 3.7641 3.7641 3.1089
H8 2.1578 3.3951 2.7664 1.0852 2.7664 4.4450 2.5625 2.5625 3.7641 3.1089 1.7590 1.7590 3.1089 3.7641
H9 2.1578 3.3951 2.7664 2.7664 1.0852 4.4450 2.5625 2.5625 3.1089 3.7641 3.7641 3.1089 1.7590 1.7590
H10 2.1775 2.7103 1.0841 3.4779 2.7669 3.5091 1.7590 3.7641 3.1089 1.7572 3.7644 4.3217 3.7644 2.5645
H11 2.1775 2.7103 1.0841 2.7669 3.4779 3.5091 1.7590 3.1089 3.7641 1.7572 2.5645 3.7644 4.3217 3.7644
H12 2.1775 2.7103 2.7669 1.0841 3.4779 3.5091 3.1089 1.7590 3.7641 3.7644 2.5645 1.7572 3.7644 4.3217
H13 2.1775 2.7103 3.4779 1.0841 2.7669 3.5091 3.7641 1.7590 3.1089 4.3217 3.7644 1.7572 2.5645 3.7644
H14 2.1775 2.7103 3.4779 2.7669 1.0841 3.5091 3.7641 3.1089 1.7590 3.7644 4.3217 3.7644 2.5645 1.7572
H15 2.1775 2.7103 2.7669 3.4779 1.0841 3.5091 3.1089 3.7641 1.7590 2.5645 3.7644 4.3217 3.7644 1.7572
Maximum atom distance is 4.4450Å between atoms N6 and H7.
picture of Propanenitrile, 2,2-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N6 180.000 C2 C1 C3 108.419
C2 C1 C4 108.419 C2 C1 C5 108.419
C3 C1 C4 110.503 C3 C1 C5 110.503
C4 C1 C5 110.503
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.503 C1 C3 H10 111.129
C1 C3 H11 111.129 C1 C4 H8 109.503
C1 C4 H12 111.129 C1 C4 H13 111.129
C1 C5 H9 109.503 C1 C5 H14 111.129
C1 C5 H15 111.129 H7 C3 H10 108.360
H7 C3 H11 108.360 H8 C4 H12 108.360
H8 C4 H13 108.360 H9 C5 H14 108.360
H9 C5 H15 108.360 H10 C3 H11 108.275
H12 C4 H13 108.275 H14 C5 H15 108.275

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.